Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory

Savio Laricchia; Lucian A. Constantin; Eduardo Fabiano; Fabio Della Sala

doi:10.1021/ct400836s

Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct400836s ◽

2013 ◽

Vol 10 (1) ◽

pp. 164-179 ◽

Cited By ~ 40

Author(s):

Savio Laricchia ◽

Lucian A. Constantin ◽

Eduardo Fabiano ◽

Fabio Della Sala

Keyword(s):

Density Functional Theory ◽

Kinetic Energy ◽

Fourth Order ◽

Global Assessment ◽

Density Functional ◽

Functional Theory ◽

Gradient Expansion

Download Full-text

V3: Structure and vibrations from density functional theory, Franck–Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum

The Journal of Chemical Physics ◽

10.1063/1.1337859 ◽

2001 ◽

Vol 114 (9) ◽

pp. 4036-4044 ◽

Cited By ~ 43

Author(s):

Patrizia Calaminici ◽

Andreas M. Köster ◽

Tucker Carrington ◽

Pierre–Nicholas Roy ◽

Nino Russo ◽

...

Keyword(s):

Density Functional Theory ◽

Energy Spectrum ◽

Kinetic Energy ◽

Density Functional ◽

Field Ionization ◽

Functional Theory ◽

Kinetic Energy Spectrum ◽

Pulsed Field Ionization ◽

Condon Factors ◽

Franck Condon

Download Full-text

Kinetic energy in density-functional theory

Physical Review A ◽

10.1103/physreva.58.r12 ◽

1998 ◽

Vol 58 (1) ◽

pp. R12-R15 ◽

Cited By ~ 37

Author(s):

R. K. Nesbet

Keyword(s):

Density Functional Theory ◽

Kinetic Energy ◽

Density Functional ◽

Functional Theory

Download Full-text

Coupling-constant expression and exact relations for the kinetic-energy functional in pair-density-functional theory

Physical Review A ◽

10.1103/physreva.85.062508 ◽

2012 ◽

Vol 85 (6) ◽

Cited By ~ 7

Author(s):

Katsuhiko Higuchi ◽

Masahiko Higuchi

Keyword(s):

Density Functional Theory ◽

Kinetic Energy ◽

Density Functional ◽

Energy Functional ◽

Coupling Constant ◽

Functional Theory ◽

Pair Density ◽

Kinetic Energy Functional ◽

Exact Relations ◽

Constant Expression

Download Full-text

The kinetic energy density in Kohn–Sham density functional theory

Nuclear Physics A ◽

10.1016/j.nuclphysa.2004.10.008 ◽

2005 ◽

Vol 747 (2-4) ◽

pp. 268-294 ◽

Cited By ~ 24

Author(s):

Anirban Bhattacharyya ◽

R.J. Furnstahl

Keyword(s):

Density Functional Theory ◽

Energy Density ◽

Kinetic Energy ◽

Density Functional ◽

Kinetic Energy Density ◽

Functional Theory

Download Full-text

Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5125634 ◽

2019 ◽

Vol 151 (17) ◽

pp. 174114 ◽

Cited By ~ 1

Author(s):

Toni M. Maier ◽

Yasuhiro Ikabata ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Energy Density ◽

Kinetic Energy ◽

Density Functional ◽

Kinetic Energy Density ◽

Functional Theory

Download Full-text

Single-particle kinetic energy in density-functional theory: Harmonic confinement in two and three dimensions

Physical Review A ◽

10.1103/physreva.73.044501 ◽

2006 ◽

Vol 73 (4) ◽

Cited By ~ 1

Author(s):

N. H. March

Keyword(s):

Density Functional Theory ◽

Kinetic Energy ◽

Single Particle ◽

Density Functional ◽

Three Dimensions ◽

Functional Theory ◽

Harmonic Confinement ◽

Particle Kinetic Energy

Download Full-text

Atomic kinetic energy functional in density functional theory

The Journal of Chemical Physics ◽

10.1063/1.444883 ◽

1983 ◽

Vol 78 (3) ◽

pp. 1414-1419 ◽

Cited By ~ 5

Author(s):

Ken Ohwada

Keyword(s):

Density Functional Theory ◽

Kinetic Energy ◽

Density Functional ◽

Energy Functional ◽

Functional Theory ◽

Kinetic Energy Functional

Download Full-text

Density functional theory with approximate kinetic energy functionals applied to hydrogen bonds

The Journal of Chemical Physics ◽

10.1063/1.473907 ◽

1997 ◽

Vol 106 (20) ◽

pp. 8516-8526 ◽

Cited By ~ 111

Author(s):

Tomasz Adam Wesolowski

Keyword(s):

Density Functional Theory ◽

Kinetic Energy ◽

Hydrogen Bonds ◽

Density Functional ◽

Functional Theory ◽

Energy Functionals

Download Full-text

Evidence for a fundamental inadequacy of the gradient expansion of the exchange-correlation energy functional in the Hohenberg-Kohn-Sham density-functional theory from Compton scattering experiments

Physical Review B ◽

10.1103/physrevb.30.1010 ◽

1984 ◽

Vol 30 (2) ◽

pp. 1010-1011 ◽

Cited By ~ 8

Author(s):

Gerrit E. W. Bauer

Keyword(s):

Density Functional Theory ◽

Compton Scattering ◽

Density Functional ◽

Correlation Energy ◽

Energy Functional ◽

Functional Theory ◽

Gradient Expansion ◽

Exchange Correlation

Download Full-text

Comment on “Kinetic energy in density-functional theory”

Physical Review A ◽

10.1103/physreva.64.016501 ◽

2001 ◽

Vol 64 (1) ◽

Cited By ~ 15

Author(s):

A. Holas ◽

N. H. March

Keyword(s):

Density Functional Theory ◽

Kinetic Energy ◽

Density Functional ◽

Functional Theory

Download Full-text